Gaussian 09 GINC-KIMIK2029 CBGUSER 000224694 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.1910999999998 0 1 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2672.inp" -scrdir="/scratch/" chk=000224694.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 15 15 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 13 17 14 18 16 19 11 13 14 19 10 11 28 12 19 31 13 14 27 12 29 30 16 20 21 32 33 24 34 35 25 36 37 22 38 23 39 26 40 26 41 42 43 44 45 46 47 48 1.3663 1.4687 1.3635 1.4695 1.465 1.3829 1.2157 1.2022 1.2058 1.2167 1.4671 1.3977 1.0343 1.4694 1.3899 1.0171 1.5388 1.5329 1.143 1.5382 1.1192 1.1183 1.5018 1.4025 1.4021 1.1083 1.1087 1.5122 1.1058 1.1041 1.5124 1.1082 1.1034 1.3971 1.0908 1.398 1.0892 1.399 1.0894 1.3986 1.0892 1.1015 1.0986 1.0964 1.0988 1.1004 1.0965 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 14 16 10 10 11 12 12 19 8 8 8 13 13 14 4 4 8 9 9 9 11 11 29 1 1 5 2 2 6 16 16 20 3 3 3 15 15 32 1 1 1 24 24 34 2 2 2 25 25 36 3 3 7 15 15 22 15 15 23 20 20 26 21 21 26 17 17 17 42 42 43 18 18 18 45 45 46 22 22 23 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 17 18 19 11 28 28 19 31 31 13 14 27 14 27 27 8 12 12 11 29 30 29 30 30 5 10 10 6 10 10 20 21 21 15 32 33 32 33 33 24 34 35 34 35 35 25 36 37 36 37 37 7 9 9 22 38 38 23 39 39 26 40 40 26 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 118.0623 117.9914 116.2262 119.4657 115.9932 121.736 119.6028 118.3225 120.9706 108.1886 113.8785 109.5765 110.4981 107.3489 107.1586 122.3607 122.7757 114.7444 111.9675 110.4343 109.1295 110.3457 108.1542 106.6305 124.3089 109.1344 126.5442 123.9497 109.9912 126.0288 120.1762 119.8404 119.9611 108.8813 109.7822 101.7124 113.459 112.0502 110.2954 109.7727 100.33 108.2918 113.5575 112.9816 111.0565 109.8435 100.1518 108.2617 113.3544 113.0673 111.2857 124.6613 108.2809 126.9881 119.9644 119.5119 120.523 119.8203 120.3653 119.8143 120.0917 119.8927 120.0144 120.2073 119.7989 119.9937 111.3799 111.675 111.5822 106.787 107.3964 107.7717 111.3455 111.4235 111.2918 107.1154 107.7086 107.7505 119.9516 120.0052 120.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 17 17 13 13 13 18 18 14 14 14 19 19 19 16 16 11 11 11 28 28 28 10 10 28 28 19 19 19 31 31 31 12 12 31 31 8 8 14 14 27 27 8 8 13 13 27 27 4 4 4 8 8 8 20 20 20 21 21 21 16 16 21 21 16 16 20 20 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 15 15 38 38 15 15 39 39 20 20 40 40 21 21 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 17 17 17 14 14 18 18 18 16 16 16 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 5 10 24 34 35 6 10 25 36 37 15 32 33 7 9 13 14 27 13 14 27 4 12 4 12 11 29 30 11 29 30 3 7 3 7 1 5 1 5 1 5 2 6 2 6 2 6 9 29 30 9 29 30 3 32 33 3 32 33 22 38 22 38 23 39 23 39 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 26 40 26 40 26 41 26 41 23 48 23 48 22 48 22 48 2.4049 -178.8091 74.9525 -165.2305 -48.8139 -4.083 177.8157 -73.4524 167.0253 50.4459 105.0498 -19.7095 -136.5185 3.9442 -178.9125 -128.2587 108.4738 -11.5168 70.3677 -52.8998 -172.8904 6.6635 -177.2054 166.9353 -16.9336 -81.1936 42.1985 159.1027 86.9144 -149.6936 -32.7894 -179.4676 -2.4094 12.7464 -170.1954 -68.7178 110.034 56.5727 -124.6755 173.1089 -8.1393 -2.1173 179.8303 -124.1185 57.829 119.2273 -58.8251 -105.5727 130.9853 14.7012 78.3141 -45.1278 -161.4119 36.3349 158.9057 -75.3811 -145.3804 -22.8096 102.9036 178.1282 -2.1552 -0.1545 179.5622 -177.6962 2.3282 0.5923 -179.3834 -69.7429 49.5552 170.2475 178.8733 -61.8286 58.8637 51.2365 170.5346 -68.7731 -48.4615 71.0608 -168.6472 62.6344 -177.8433 -57.5513 -169.5108 -49.9885 70.3035 -0.3487 -179.943 179.9376 0.3433 -0.5292 179.3468 179.4466 -0.6775 0.4131 -179.3683 -179.9932 0.2254 0.0273 179.8086 -179.8484 -0.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17153 LenP2D= 52210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.80D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00253 0.00296 0.00373 0.00570 0.00605 0.00714 0.00776 0.00825 0.00920 0.01065 0.01222 0.01327 0.01555 0.01971 0.02074 0.02087 0.02097 0.02105 0.02109 0.02111 0.02116 0.02125 0.02150 0.02405 0.02911 0.03614 0.03782 0.04288 0.04875 0.05058 0.05135 0.05331 0.05551 0.05616 0.05689 0.05753 0.05844 0.05866 0.05991 0.06138 0.06506 0.06631 0.06915 0.07235 0.09473 0.10264 0.11583 0.11731 0.11878 0.13732 0.13797 0.14018 0.14299 0.15334 0.15965 0.15984 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16011 0.16029 0.16092 0.16102 0.18613 0.19352 0.21883 0.21998 0.22019 0.22063 0.22151 0.22537 0.23500 0.23806 0.24517 0.24558 0.24927 0.24981 0.25007 0.25041 0.25132 0.25186 0.25438 0.25682 0.26592 0.27904 0.28640 0.29355 0.29970 0.30238 0.31132 0.31280 0.31800 0.31883 0.32559 0.32736 0.32825 0.33021 0.33137 0.33238 0.33406 0.33551 0.33753 0.33841 0.33949 0.34065 0.34104 0.34718 0.34894 0.34906 0.34922 0.34993 0.35888 0.36236 0.36805 0.37100 0.37922 0.41664 0.41682 0.42687 0.44785 0.45349 0.45370 0.45776 0.45878 0.46704 0.47424 0.48169 0.51169 0.52341 0.77333 0.97445 1.00220 1.03045 1.14419 RFO step: Lambda=-1.04951018D-07. 1 2 3 0.00185276 0.00000205 0.00000000 0.00000066 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.63191 2.83186 2.61135 2.83785 2.81390 2.65245 2.39490 2.35391 2.36553 2.39004 2.75740 2.61491 1.94983 2.77898 2.59279 1.92749 2.92064 2.91052 2.08916 2.92188 2.08852 2.07974 2.86862 2.67970 2.67658 2.08600 2.08677 2.89200 2.08140 2.08674 2.89178 2.07974 2.08702 2.66920 2.06992 2.67239 2.07277 2.67506 2.07063 2.67175 2.07065 2.08365 2.08525 2.08981 2.08457 2.08353 2.08923 2.07055 2.03760 2.03013 2.02903 2.10773 2.08548 2.07840 2.11690 2.09824 2.06755 1.92707 2.00691 1.87339 1.89801 1.86642 1.88652 2.16333 2.12800 1.99178 1.98710 1.89405 1.89899 1.91114 1.86715 1.90405 2.17764 1.90505 2.19980 2.17821 1.95869 2.14629 2.11165 2.09005 2.08037 1.94959 1.89913 1.80658 1.94591 1.94331 1.91404 1.92626 1.80563 1.89092 1.96202 1.94745 1.92540 1.92815 1.80331 1.88837 1.95849 1.94792 1.93126 2.18096 1.91944 2.18248 2.10068 2.08221 2.10025 2.10304 2.08918 2.09097 2.09809 2.09117 2.09391 2.09573 2.09138 2.09606 1.93560 1.93610 1.91293 1.89804 1.88932 1.89067 1.93035 1.93657 1.90774 1.90719 1.88817 1.89278 2.08835 2.09708 2.09775 0.04020 -3.13940 1.48632 -2.69432 -0.65066 -0.05456 3.08362 -1.39133 2.79385 0.74576 1.78492 -0.37085 -2.40561 0.08091 -3.08617 -2.10200 2.02588 -0.07357 1.20392 -0.95139 -3.05084 0.05077 -3.10411 3.02870 -0.12618 -1.43448 0.69852 2.76828 1.67260 -2.47759 -0.40783 -3.05007 0.06601 0.12544 -3.04166 -1.20010 1.90288 1.01706 -2.16314 3.05031 -0.12990 -0.02503 3.11321 -2.19570 0.94254 2.06717 -1.07777 -1.92936 2.23027 0.16908 1.22521 -0.89834 -2.95953 0.67367 2.80274 -1.33660 -2.51902 -0.38994 1.75389 3.08722 -0.06451 -0.00355 3.12790 -3.07707 0.06596 0.01435 -3.12580 -1.13641 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0.00005 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00017 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00001 -0.00014 0.00006 0.00008 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00011 0.00002 0.00000 0.00009 0.00001 -0.00003 -0.00003 0.00008 -0.00002 0.00003 0.00010 -0.00003 0.00004 0.00004 0.00004 0.00005 0.00003 0.00008 0.00002 0.00006 0.00002 0.00000 0.00003 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00005 -0.00019 0.00002 0.00005 0.00008 0.00004 -0.00008 0.00001 0.00008 0.00007 0.00007 -0.00017 0.00004 -0.00013 0.00009 0.00004 0.00009 -0.00013 0.00003 -0.00025 0.00002 0.00007 0.00016 -0.00003 0.00008 0.00002 -0.00011 0.00000 0.00001 -0.00002 -0.00017 0.00017 -0.00001 0.00024 0.00000 -0.00019 -0.00008 -0.00010 0.00014 0.00007 0.00000 -0.00001 -0.00003 0.00003 -0.00007 -0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00003 0.00017 -0.00003 -0.00014 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00003 0.00004 0.00002 -0.00009 0.00006 -0.00008 0.00014 -0.00015 0.00012 0.00001 -0.00001 0.00000 0.00021 0.00011 -0.00062 -0.00061 -0.00069 0.00050 0.00022 0.00091 0.00090 0.00087 -0.00121 -0.00127 -0.00133 -0.00113 -0.00102 0.00254 0.00237 0.00233 0.00134 0.00117 0.00113 -0.00078 -0.00083 0.00041 0.00037 -0.00006 -0.00013 -0.00029 0.00031 0.00024 0.00008 0.00017 0.00028 -0.00019 -0.00008 0.00063 0.00053 0.00080 0.00071 0.00086 0.00077 -0.00020 -0.00048 -0.00039 -0.00067 -0.00031 -0.00059 -0.00114 -0.00090 -0.00100 -0.00110 -0.00086 -0.00095 0.00198 0.00209 0.00213 0.00183 0.00194 0.00199 -0.00017 -0.00014 -0.00003 0.00000 0.00020 0.00019 0.00006 0.00005 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00021 -0.00009 -0.00009 -0.00012 -0.00021 -0.00006 0.00007 -0.00018 -0.00003 0.00011 -0.00014 0.00002 0.00015 -0.00003 0.00005 -0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00007 0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00006 -0.00004 2.63190 2.83191 2.61135 2.83787 2.81407 2.65244 2.39488 2.35390 2.36551 2.39005 2.75746 2.61493 1.94969 2.77904 2.59286 1.92750 2.92067 2.91052 2.08916 2.92186 2.08842 2.07976 2.86862 2.67979 2.67659 2.08597 2.08674 2.89209 2.08138 2.08677 2.89188 2.07971 2.08706 2.66924 2.06996 2.67244 2.07280 2.67514 2.07065 2.67180 2.07067 2.08365 2.08529 2.08983 2.08462 2.08353 2.08923 2.07058 2.03755 2.02994 2.02904 2.10778 2.08556 2.07845 2.11682 2.09825 2.06762 1.92714 2.00698 1.87322 1.89805 1.86629 1.88662 2.16337 2.12808 1.99165 1.98714 1.89380 1.89900 1.91122 1.86730 1.90402 2.17773 1.90506 2.19970 2.17821 1.95870 2.14627 2.11148 2.09022 2.08036 1.94984 1.89912 1.80638 1.94583 1.94321 1.91418 1.92634 1.80564 1.89090 1.96199 1.94748 1.92534 1.92813 1.80336 1.88832 1.95848 1.94793 1.93128 2.18114 1.91941 2.18233 2.10071 2.08222 2.10021 2.10303 2.08914 2.09102 2.09804 2.09119 2.09393 2.09574 2.09136 2.09606 1.93560 1.93604 1.91291 1.89806 1.88935 1.89070 1.93026 1.93663 1.90767 1.90733 1.88802 1.89290 2.08836 2.09707 2.09776 0.04040 -3.13930 1.48570 -2.69494 -0.65135 -0.05405 3.08383 -1.39042 2.79475 0.74663 1.78370 -0.37212 -2.40693 0.07978 -3.08719 -2.09946 2.02824 -0.07124 1.20525 -0.95022 -3.04971 0.04999 -3.10494 3.02911 -0.12582 -1.43454 0.69839 2.76798 1.67291 -2.47734 -0.40775 -3.04990 0.06629 0.12525 -3.04174 -1.19948 1.90341 1.01786 -2.16244 3.05117 -0.12913 -0.02523 3.11273 -2.19609 0.94187 2.06686 -1.07836 -1.93051 2.22937 0.16808 1.22411 -0.89919 -2.96048 0.67565 2.80483 -1.33448 -2.51718 -0.38800 1.75588 3.08705 -0.06465 -0.00359 3.12790 -3.07687 0.06616 0.01441 -3.12576 -1.13655 0.97460 3.06158 3.14058 -1.03145 1.05553 0.96693 3.07808 -1.11812 -0.97429 1.14537 -3.05110 1.02796 -3.13557 -1.04885 -3.07603 -0.95637 1.13035 -0.00879 3.13938 -3.14017 0.00800 -0.01287 3.13496 3.12729 -0.00807 0.01039 -3.13182 -3.13779 0.00318 0.00039 -3.14059 3.13573 -0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.007128 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.030446e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 15 15 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 13 17 14 18 16 19 11 13 14 19 10 11 28 12 19 31 13 14 27 12 29 30 16 20 21 32 33 24 34 35 25 36 37 22 38 23 39 26 40 26 41 42 43 44 45 46 47 48 1.3927 1.4986 1.3819 1.5017 1.4891 1.4036 1.2673 1.2456 1.2518 1.2648 1.4592 1.3838 1.0318 1.4706 1.372 1.02 1.5455 1.5402 1.1055 1.5462 1.1052 1.1005 1.518 1.418 1.4164 1.1039 1.1043 1.5304 1.1014 1.1043 1.5303 1.1006 1.1044 1.4125 1.0954 1.4142 1.0969 1.4156 1.0957 1.4138 1.0957 1.1026 1.1035 1.1059 1.1031 1.1026 1.1056 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 14 16 10 10 11 12 12 19 8 8 8 13 13 14 4 4 8 9 9 9 11 11 29 1 1 5 2 2 6 16 16 20 3 3 3 15 15 32 1 1 1 24 24 34 2 2 2 25 25 36 3 3 7 15 15 22 15 15 23 20 20 26 21 21 26 17 17 17 42 42 43 18 18 18 45 45 46 22 22 23 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 17 18 19 11 28 28 19 31 31 13 14 27 14 27 27 8 12 12 11 29 30 29 30 30 5 10 10 6 10 10 20 21 21 15 32 33 32 33 33 24 34 35 34 35 35 25 36 37 36 37 37 7 9 9 22 38 38 23 39 39 26 40 40 26 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 116.7459 116.3177 116.2547 120.7641 119.4895 119.0837 121.2895 120.2202 118.4617 110.4128 114.9872 107.3375 108.748 106.9379 108.0898 123.9497 121.9252 114.1206 113.8526 108.5211 108.804 109.5005 106.9796 109.0942 124.7698 109.1511 126.0394 124.802 112.2245 122.9732 120.9889 119.751 119.1963 111.7035 108.812 103.5092 111.4924 111.3434 109.6664 110.3668 103.4551 108.3415 112.4152 111.5805 110.3175 110.4749 103.3223 108.1959 112.2133 111.6078 110.6528 124.9599 109.9758 125.0468 120.3599 119.3018 120.3357 120.4952 119.701 119.8038 120.2115 119.815 119.9724 120.0765 119.8271 120.0955 110.9017 110.9306 109.6029 108.7494 108.2498 108.3276 110.6011 110.9572 109.3057 109.2739 108.1844 108.4482 119.6538 120.1539 120.1924 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 13 13 13 18 18 14 14 14 19 19 19 16 16 11 11 11 28 28 28 10 10 28 28 19 19 19 31 31 31 12 12 31 31 8 8 14 14 27 27 8 8 13 13 27 27 4 4 4 8 8 8 20 20 20 21 21 21 16 16 21 21 16 16 20 20 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 15 15 38 38 15 15 39 39 20 20 40 40 21 21 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 17 17 17 14 14 18 18 18 16 16 16 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 5 10 24 34 35 6 10 25 36 37 15 32 33 7 9 13 14 27 13 14 27 4 12 4 12 11 29 30 11 29 30 3 7 3 7 1 5 1 5 1 5 2 6 2 6 2 6 9 29 30 9 29 30 3 32 33 3 32 33 22 38 22 38 23 39 23 39 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 26 40 26 40 26 41 26 41 23 48 23 48 22 48 22 2.3031 -179.8746 85.1596 -154.3734 -37.2798 -3.1258 176.6782 -79.7172 160.0757 42.729 102.2682 -21.2481 -137.8312 4.636 -176.8243 -120.4359 116.0741 -4.2152 68.9793 -54.5107 -174.8 2.909 -177.8522 173.5315 -7.2297 -82.1894 40.0222 158.6105 95.8332 -141.9552 -23.3669 -174.7561 3.782 7.1874 -174.2744 -68.7607 109.027 58.2732 -123.939 174.7697 -7.4425 -1.4343 178.3739 -125.8046 54.0036 118.4401 -61.7517 -110.5444 127.7852 9.6876 70.1995 -51.4708 -169.5684 38.5985 160.5854 -76.5818 -144.3289 -22.342 100.4908 176.8848 -3.6961 -0.2037 179.2154 -176.3032 3.7794 0.822 -179.0954 -65.1117 55.8488 175.4258 179.9519 -59.0876 60.4894 55.4061 176.3666 -64.0564 -55.8107 65.628 -174.8193 58.9079 -179.6534 -60.1007 -176.2357 -54.797 64.7557 -0.5018 179.8701 -179.9149 0.4571 -0.736 179.6202 179.1813 -0.4625 0.5913 -179.4428 -179.7813 0.1846 0.0246 -179.9413 179.6674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1910999999998 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480862 0.000000 6.497568 4.362173 0.000000 4.877526 3.996343 5.287464 0.000000 2.272315 4.616549 7.775445 4.358691 0.000000 3.363177 2.269259 6.616044 4.714390 3.812838 0.000000 4.537158 3.607693 2.303658 4.581570 5.972518 5.642636 0.000000 2.877239 2.594061 4.515050 2.291412 3.339981 3.661916 3.025716 0.000000 5.743949 4.158328 2.247245 3.345138 6.441624 6.101659 2.333896 3.148322 0.000000 2.369106 2.374468 5.636325 2.784568 2.452735 2.444984 4.244634 1.467081 4.466315 0.000000 4.225341 3.450072 4.386836 1.215703 4.226669 4.597627 3.405420 1.397724 2.493196 2.474535 0.000000 5.158577 4.355896 3.634771 2.422527 5.458858 5.912927 2.864499 2.473768 1.469353 3.844865 1.538200 0.000000 1.366257 3.497436 6.707917 3.938196 1.202161 3.043891 4.927483 2.435041 5.571837 1.538758 3.572682 4.777404 0.000000 2.837814 1.363543 5.557631 3.797285 3.516239 1.205781 4.498285 2.514499 4.935748 1.532877 3.496849 4.742935 2.523773 0.000000 6.846803 4.278695 2.413608 6.767892 8.490543 6.407623 3.619880 5.616516 4.397228 6.302234 5.925719 5.645248 7.308616 5.637960 0.000000 6.755121 4.699960 1.464976 6.476833 8.364771 6.946040 2.741424 5.319712 3.608246 6.302113 5.503925 4.879035 7.223890 5.989879 1.501801 0.000000 1.468660 4.874143 7.712478 6.171110 2.751912 4.505634 5.610689 4.237388 7.015788 3.757895 5.532320 6.360214 2.431363 4.206465 7.987243 7.843966 0.000000 4.537472 1.469545 4.714958 5.318238 5.848297 2.744016 4.427389 4.049888 5.108562 3.759956 4.828251 5.595012 4.744655 2.428934 3.851511 4.713801 5.782990 0.000000 5.376095 3.769162 1.382934 4.272356 6.549897 5.920334 1.216722 3.300208 1.389879 4.560906 3.229198 2.471520 5.531577 4.767535 3.322367 2.418527 6.580765 4.520372 0.000000 7.453211 4.405698 2.805460 6.643581 8.845411 6.427918 4.426525 5.911240 4.534989 6.493308 6.010737 5.837228 7.700217 5.741234 1.402458 2.517880 8.717475 3.861937 3.819304 0.000000 6.772339 4.474446 3.650106 7.586599 8.634613 6.369480 4.248520 6.132441 5.500336 6.615954 6.710244 6.598711 7.432529 5.765135 1.402128 2.513348 7.762103 3.760901 4.304698 2.428367 0.000000 7.950058 4.715484 4.168228 7.363320 9.320310 6.412923 5.566848 6.662597 5.716559 6.976213 6.858722 6.922228 8.185431 5.967062 2.424039 3.800443 9.199926 3.784609 5.058617 1.397082 2.800493 0.000000 7.325189 4.787265 4.777576 8.228580 9.129311 6.362981 5.430826 6.866063 6.510781 7.098113 7.484037 7.578719 7.942938 5.998202 2.422790 3.797021 8.310477 3.689428 5.436828 2.797765 1.398006 2.422220 0.000000 2.438491 5.411430 8.808533 7.009355 3.144411 4.426609 6.849279 5.247111 8.180495 4.396142 6.543271 7.559873 3.076939 4.537240 8.814396 8.883853 1.512176 6.106914 7.756567 9.452284 8.454970 9.736563 8.782419 0.000000 4.355800 2.440480 5.528635 6.428545 6.029190 3.124143 4.894900 4.771870 6.120265 4.381266 5.814168 6.543359 4.930582 3.062272 4.326573 5.192593 5.319020 1.512432 5.299804 4.690228 3.744278 4.538118 3.562723 5.490025 0.000000 7.894730 4.902293 4.986855 8.127978 9.460685 6.384967 5.997946 7.109666 6.604987 7.269175 7.552362 7.723162 8.305045 6.096620 2.798994 4.300327 9.013962 3.702048 5.753746 2.422573 2.424499 1.398973 1.398647 9.422133 3.997083 0.000000 3.327081 3.107953 6.249065 2.324109 2.602508 2.773795 5.090104 2.140683 4.832848 1.143008 2.551827 4.079137 2.173283 2.165635 7.048021 7.073598 4.588496 4.410458 5.209178 7.051579 7.472493 7.480235 7.885163 5.065798 5.212463 7.889669 0.000000 2.731348 2.497946 3.976514 3.210796 3.846278 3.947113 2.178944 1.034319 3.018480 2.133591 2.131745 2.656997 2.802053 2.777234 4.963129 4.585539 4.029474 3.824561 2.747238 5.472514 5.390160 6.298047 6.233390 5.165960 4.349483 6.646118 3.052322 0.000000 4.912285 4.782644 3.966822 3.199649 5.353871 6.302763 2.663802 2.673018 2.135426 4.105876 2.194520 1.119242 4.710196 5.119015 5.959737 5.025441 5.937878 6.050492 2.677336 6.387541 6.794757 7.529107 7.881518 7.265072 6.784765 8.209635 4.510524 2.606798 0.000000 6.085635 5.304166 4.344751 2.559020 6.072434 6.727006 3.903944 3.377419 2.118167 4.623321 2.165331 1.118325 5.550217 5.604597 6.497913 5.695124 7.251284 6.532599 3.365256 6.554293 7.549617 7.644020 8.515367 8.434027 7.570068 8.559042 4.624244 3.721781 1.794383 0.000000 6.564284 4.579705 2.399952 3.568484 7.136953 6.498604 3.220773 3.863265 1.017141 5.046582 3.014392 2.147486 6.291750 5.396849 4.511575 3.859210 7.891945 5.386843 2.102693 4.356933 5.749361 5.502788 6.660192 8.986291 6.550522 6.557269 5.256093 3.869673 3.001896 2.387976 0.000000 6.204942 4.700873 2.115104 6.595326 7.967576 6.873482 2.299791 5.125205 3.846635 6.122589 5.508843 4.895121 6.833638 5.900430 2.192969 1.108349 7.156514 4.832305 2.489819 3.437398 2.684499 4.601246 4.071651 8.255741 5.052767 4.854808 7.011505 4.249280 4.807738 5.807245 4.348273 0.000000 7.809138 5.780057 2.008714 7.281573 9.393367 8.033196 3.597021 6.286864 4.182380 7.340389 6.334556 5.523283 8.271219 7.073087 2.175996 1.108746 8.865631 5.751954 3.157163 2.962639 3.152062 4.238792 4.370513 9.944520 6.231476 4.809569 8.072153 5.574272 5.650162 6.209683 4.291352 1.819410 0.000000 1.990494 5.021332 7.443210 6.695893 3.763687 5.016295 5.305454 4.570135 7.014852 4.339993 5.896437 6.518366 3.241589 4.630333 7.587428 7.398301 1.105755 5.795768 6.386095 8.462598 7.255059 8.983920 7.867214 2.201350 5.157963 8.713290 5.308668 4.111471 6.003397 7.481274 7.932991 6.607331 8.381704 0.000000 2.096153 5.561212 8.106464 6.149942 2.582502 5.235129 5.922061 4.410865 7.166650 4.070636 5.558212 6.321905 2.632361 4.847967 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4.432742 3.595231 1.090756 3.413565 2.165524 3.888490 9.911857 5.462903 3.414426 7.003941 5.535146 6.052298 5.966296 3.644519 3.759685 2.991191 8.917851 9.673537 3.362549 4.834948 0.000000 6.577293 4.830260 4.001622 7.939942 8.595674 6.669233 4.153504 6.257067 5.792899 6.783713 6.960046 6.787606 7.402914 6.038418 2.167089 2.724648 7.408705 4.271557 4.475710 3.417912 1.089178 3.889633 2.157511 8.155534 3.952424 3.409575 7.741976 5.396159 6.805083 7.789568 6.195983 2.456667 3.332031 6.771550 8.191537 3.620548 5.214981 4.315374 0.000000 8.612909 5.228071 4.815525 7.560213 9.792386 6.750911 6.345194 7.159964 6.153174 7.403185 7.215461 7.338755 8.706861 6.384487 3.411045 4.673727 9.917607 4.315993 5.707396 2.157669 3.889854 1.089361 3.409658 10.397193 5.233193 2.160667 7.761031 6.930346 8.063360 7.951610 5.782809 5.553613 5.033081 9.791097 10.668194 3.433472 4.274342 2.493984 4.978990 0.000000 7.565289 5.344892 5.735091 9.010498 9.469133 6.668679 6.132917 7.495964 7.426482 7.608657 8.248982 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8.006470 7.046065 2.341744 5.126831 3.856713 6.137815 5.581066 4.915595 6.840785 5.989480 2.179616 1.103864 7.181539 5.151357 2.511040 3.453100 2.668866 4.624418 4.075304 8.204050 5.243572 4.876312 6.994722 4.223326 4.786283 5.804311 4.324727 0.000000 7.832436 5.969624 2.050590 7.517154 9.470390 8.287167 3.675037 6.325661 4.262735 7.408389 6.472955 5.595834 8.318077 7.224298 2.178064 1.104271 8.906078 6.143084 3.216841 2.996328 3.147942 4.276640 4.383154 9.922995 6.468564 4.841529 8.122479 5.563313 5.659486 6.260333 4.327189 1.805103 0.000000 2.055950 5.222268 7.551215 6.729179 3.780600 5.128528 5.279874 4.659140 7.016827 4.422112 5.898038 6.504031 3.281609 4.775757 7.777628 7.517437 1.101428 6.016436 6.443149 8.724928 7.447485 9.309424 8.134853 2.200160 5.394546 9.045348 5.335775 4.259660 5.956433 7.447752 7.991060 6.683770 8.460073 0.000000 2.122857 5.633428 8.249482 6.114815 2.479462 5.085726 5.972126 4.505354 7.221542 4.060517 5.553085 6.379861 2.585700 4.817165 8.830633 8.513021 1.104257 6.663599 6.983504 9.614942 8.705013 10.229254 9.390487 2.191939 6.358616 10.131978 4.681340 4.482773 5.886591 7.156230 8.167841 7.789714 9.479559 1.810290 0.000000 5.353341 2.056227 4.446414 5.848119 6.721866 3.790954 4.465613 4.519385 5.037709 4.471190 5.237769 5.766702 5.562155 3.283688 3.360658 4.364189 6.660345 1.100552 4.437578 3.227296 3.377338 3.122718 3.290462 6.994656 2.196888 3.163550 5.064194 4.277691 6.261943 6.635532 5.270350 4.606483 5.343835 6.748598 7.473065 0.000000 5.059230 2.123839 6.007445 5.855717 6.053720 2.513775 5.617845 4.705274 6.083457 4.087419 5.520287 6.462028 5.054924 2.602623 5.166375 6.083313 6.301947 1.104405 5.719354 4.979827 5.059394 4.686367 4.783949 6.312263 2.192288 4.590214 4.494528 4.762710 6.990040 7.280037 6.364252 6.212471 7.102450 6.641228 7.100904 1.813371 0.000000 7.938064 4.955435 2.629815 6.672648 9.200054 7.156081 4.595298 6.011051 4.209355 6.770904 6.000323 5.599294 8.064054 6.258560 2.175082 2.758440 9.290874 4.842448 3.730746 1.095356 3.435010 2.181228 3.921206 10.063521 5.735142 3.446011 7.212632 5.635563 6.196179 6.138346 3.840790 3.789796 3.047908 9.172772 9.911604 3.810187 5.457845 0.000000 6.562219 4.935218 4.041651 8.134600 8.650318 6.885825 4.130720 6.259677 5.798616 6.816964 7.046100 6.804448 7.417376 6.148271 2.179171 2.738599 7.424317 4.561619 4.489547 3.439400 1.096865 3.919725 2.178287 8.058553 4.142247 3.442257 7.758296 5.394440 6.768400 7.782814 6.214404 2.426319 3.316452 6.890951 8.286823 4.033635 5.584170 4.341235 0.000000 8.855486 5.494864 4.969527 8.095315 10.139732 7.272938 6.480786 7.385164 6.361696 7.712697 7.594037 7.595634 8.999000 6.746924 3.446404 4.729481 10.185808 4.714959 5.864767 2.175951 3.918642 1.095729 3.439749 10.622328 5.527345 2.180433 8.106295 7.111599 8.256208 8.184651 6.043296 5.585305 5.081691 10.149599 10.957199 3.657994 4.981475 2.510524 5.015431 0.000000 7.661889 5.495034 5.841780 9.351495 9.661062 7.029102 6.165101 7.602744 7.514942 7.770481 8.457413 8.531685 8.441330 6.664466 3.447429 4.714385 8.531923 4.447358 6.378955 3.921603 2.177608 3.440866 1.095740 8.762795 3.870890 2.180185 8.613552 6.933886 8.701077 9.488988 7.777025 4.762878 5.239218 8.157855 9.526620 3.909382 5.142552 5.016927 2.504362 4.347856 0.000000 2.792161 5.508899 9.249018 6.909481 2.900434 4.054268 7.229333 5.408931 8.403807 4.341954 6.576950 7.739618 3.036129 4.440447 9.319563 9.407222 2.182172 6.143627 8.134436 9.915252 9.000913 10.196473 9.322223 1.102620 5.710120 9.920006 4.816164 5.552253 7.542068 8.548289 9.237133 8.813004 10.469673 3.112648 2.518511 7.165251 6.253430 10.338389 8.727442 10.821473 9.312836 0.000000 2.719146 5.045397 8.615686 7.426724 4.040533 4.047569 6.659050 5.510561 8.209099 4.642883 6.844147 7.824005 3.614533 4.345730 8.309621 8.504700 2.183178 5.389893 7.660146 9.028351 7.774941 9.242197 8.033987 1.103469 4.573007 8.777954 5.412429 5.353487 7.586304 8.774899 9.058643 7.846391 9.547037 2.552997 3.108281 6.366001 5.673811 9.604991 7.406262 9.967717 7.887871 1.793206 0.000000 3.442014 6.503684 9.750089 8.123489 4.179788 5.465086 7.585904 6.350466 9.123970 5.570667 7.586345 8.517461 4.198016 5.685056 9.720218 9.712881 2.168096 7.054301 8.662165 10.523590 9.242518 10.860495 9.635640 1.105879 6.308837 10.447081 6.232129 6.239360 8.116859 9.392188 10.040127 8.956209 10.715396 2.542815 2.555102 8.006804 7.353993 11.037379 8.767335 11.610723 9.494217 1.789540 1.791105 0.000000 4.190504 2.717448 5.238052 6.759727 6.192738 3.919234 4.299197 4.718926 5.896227 4.583998 5.884038 6.381001 5.001577 3.533801 4.036059 4.725002 5.110727 2.178638 4.937729 4.716608 3.339150 4.809482 3.481485 5.356593 1.103108 4.257484 5.535036 4.143063 6.454105 7.435658 6.488242 4.372657 5.740278 4.926812 6.104832 2.543121 3.105236 5.514613 3.271876 5.661908 3.531645 5.849051 4.578681 6.202564 0.000000 3.882974 2.801063 6.621498 6.805326 5.528967 2.755534 5.516005 4.945627 6.834504 4.266726 6.177467 7.050491 4.500123 2.963727 5.616157 6.346842 4.709488 2.182721 6.135920 6.031577 5.015942 5.912261 4.884676 4.503682 1.102558 5.363326 5.069396 4.689289 7.202779 8.049313 7.420442 6.048633 7.401525 4.849612 5.716805 3.110483 2.516058 6.742400 5.051472 6.559356 4.825847 4.761318 3.628633 5.403829 1.798723 0.000000 5.450285 3.442875 6.379569 7.695753 7.165516 4.095976 5.863861 5.943786 7.118099 5.534165 7.022739 7.674811 6.060887 4.148901 4.779551 5.852692 6.344167 2.163945 6.280809 5.058860 3.981307 4.636193 3.440501 6.231925 1.105573 3.828750 6.296809 5.572818 7.920802 8.661513 7.543185 5.740496 6.800755 6.321502 7.363993 2.532107 2.555495 5.931295 4.225828 5.288612 3.286199 6.546922 5.309604 7.075990 1.788948 1.791479 0.000000 8.744909 5.758301 6.196632 9.339610 10.364640 7.223378 7.112357 8.097792 7.746335 8.183083 8.697225 8.866125 9.182951 6.951378 3.937209 5.453687 9.859594 4.528558 6.921961 3.444586 3.443895 2.182349 2.181182 10.040621 4.658201 1.095689 8.776425 7.675579 9.328690 9.663320 7.715842 5.952655 5.912021 9.717326 10.796778 3.722273 4.823109 4.351920 4.348060 2.513381 2.514310 10.357101 9.194198 10.917931 4.815072 5.662318 3.981782 0.000000 0.2610193 0.1336198 0.1075365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17003 LenP2D= 51416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.08D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1294.91637044262 -1294.66096136449 0.255409078124 -1295.27816287281 -0.617201508313 -1295.31320669198 -0.035043819178 -1295.48487465318 -0.171667961199 -1295.49833837100 -0.013463717815 -1295.50098107280 -0.002642701799 -1295.50118646149 -0.000205388699 -1295.50120736014 -0.000020898645 -1295.50120481308 0.000002547062 -1295.50120563412 -0.000000821043 -1295.50120415945 0.000001474676 -1295.50120828853 -0.000004129085 -1295.50120837258 -0.000000084048 -1295.50120837404 -0.000000001461 -1295.50120837433 -0.000000000296 -1295.50120837435 -0.000000000014 -1295.50120837441 -0.000000000065 -1295.50120837 18 1.290774633034e+03 -8.000468972976e+03 2.929403762383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01783999e+00 3.38861476e-01 -1.53368536e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020839382 -0.000119874 -0.005671533 -0.005908090 0.016603046 0.001394838 -0.008146166 0.003519198 0.008922362 0.020654273 -0.023716614 0.067057223 0.067374039 0.004979162 0.023487439 0.029793089 -0.063994253 -0.003615962 0.041104074 -0.000114050 -0.048524382 -0.002279030 -0.003792826 -0.000404863 0.010202453 0.001177941 -0.009904912 0.008675850 0.000982882 0.018277035 -0.009936889 0.022410986 -0.063086743 0.002115824 0.012853561 0.002051677 -0.053363486 -0.008510690 -0.002899524 -0.015314648 0.053839760 0.008096615 0.001895853 0.007710767 -0.006809829 -0.007711164 0.008302042 -0.001226040 -0.005080790 0.007533294 -0.007591514 -0.012313058 0.005004338 0.004742477 -0.027231090 0.006783234 0.060585246 -0.002430645 0.004019556 0.008034850 0.000913429 0.002451558 -0.004636560 -0.003904698 -0.003876541 0.009009460 -0.000530674 -0.005851082 -0.009522065 0.007829004 -0.009676543 0.001310707 0.005263770 -0.005691537 -0.009669795 -0.003240398 -0.011086977 -0.001074856 -0.008247293 0.007550705 -0.019456284 0.001030721 0.004282042 0.006316917 -0.005780573 -0.007245044 0.003525650 -0.001166382 -0.007530228 -0.007122092 -0.005003812 -0.000362442 -0.002092502 -0.002666302 -0.002044724 0.001590038 0.000598430 -0.002572576 -0.005548036 0.007598792 0.000186854 -0.002422621 0.001813278 -0.000160016 -0.002258696 0.001702354 -0.009705069 -0.002592613 -0.001790274 -0.002154832 -0.001005680 0.000113759 0.001398367 0.002030761 0.001807259 0.002856175 -0.003505521 -0.001223950 -0.002016243 0.003554600 0.000449383 -0.002567949 -0.003738341 0.000949539 0.001598474 0.001087968 -0.004444708 -0.000788025 -0.002017756 0.002773027 0.001969393 -0.005162456 -0.002195276 0.004351711 -0.000511772 0.001492249 -0.001668988 0.001435447 -0.004504107 -0.002581258 -0.000339431 -0.000897564 -0.004536661 -0.000098930 0.067374039 0.016494818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1295.52635456250 -1295.52637312143 -0.000018558928 -1295.52637161498 0.000001506455 -1295.52637336063 -0.000001745653 -1295.52637338797 -0.000000027338 -1295.52637339651 -0.000000008543 -1295.52637339851 -0.000000001999 -1295.52637339856 -0.000000000050 -1295.52637339859 -0.000000000031 -1295.52637340 9 1.289541812334e+03 -7.906918470180e+03 2.883422745630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13241 0.85927 0.95113 0.89805 1.17586 1.24800 0.98927 0.38751 0.47129 0.15570 1.13242 0.85926 0.95353 0.89246 1.02674 1.16802 1.21783 0.18620 0.37293 0.44366 1.13237 0.85935 0.94674 0.89371 1.02543 1.27453 1.12429 0.22500 0.47257 0.34799 1.13253 0.85919 0.97429 0.85851 1.09101 1.20294 1.08049 0.37522 0.41757 0.27445 1.13255 0.85912 0.97988 0.85116 1.07749 1.01010 1.28488 0.21853 0.37103 0.42501 1.13254 0.85914 0.97686 0.85404 1.23708 1.09215 1.04679 0.40610 0.24413 0.38156 1.13249 0.85924 0.96755 0.86518 1.17862 1.09638 1.11575 0.37243 0.42296 0.30804 1.15917 0.83113 0.82557 0.71682 1.08964 1.01566 1.00797 0.35397 0.20815 0.15856 1.15909 0.83126 0.82145 0.68861 0.97148 1.18910 0.96821 0.14561 0.46162 0.12026 1.17425 0.81397 0.72602 0.69801 0.86013 0.80688 0.97369 0.06242 -0.00009 0.17841 1.17457 0.81416 0.79502 0.22954 0.79435 0.84437 0.83717 0.11370 0.09924 0.05127 1.17427 0.81419 0.72950 0.69650 0.76448 0.90539 0.98637 0.04593 0.14638 0.26300 1.17465 0.81390 0.80626 0.24529 0.89142 0.72705 0.81133 0.04849 0.17616 0.02001 1.17463 0.81393 0.80641 0.25323 0.80520 0.89515 0.73706 0.05660 0.06123 0.14761 1.17440 0.81403 0.75945 0.37693 0.78953 0.88183 0.91348 0.15071 -0.12590 -0.18485 1.17438 0.81409 0.74214 0.69906 0.92739 0.91473 0.75641 0.16909 0.12017 0.12642 1.17445 0.81418 0.75196 0.60663 0.83424 0.93234 0.80457 0.12165 0.11291 0.10848 1.17445 0.81415 0.75174 0.61760 0.87345 0.79627 0.90071 0.14677 0.10720 0.07907 1.17452 0.81440 0.80092 0.12686 0.80938 0.78624 0.87258 0.06092 0.14128 0.07319 1.17439 0.81406 0.75242 0.55777 0.77316 0.91193 0.92549 0.20627 0.07297 0.17093 1.17440 0.81406 0.75207 0.55892 0.78896 0.90548 0.91512 0.24024 0.10769 0.16593 1.17442 0.81415 0.75556 0.52655 0.77739 0.90548 0.91964 0.23279 0.02310 0.09615 1.17442 0.81415 0.75653 0.51724 0.77684 0.90491 0.92108 0.19797 0.03852 0.10917 1.17422 0.81440 0.72786 0.67575 0.92197 0.86905 0.92885 0.20493 0.12474 0.21559 1.17422 0.81439 0.72784 0.67787 0.93688 0.92930 0.85421 0.21967 0.22179 0.10858 1.17443 0.81417 0.75556 0.53535 0.77785 0.92565 0.89777 0.21997 0.15843 -0.01041 0.49529 0.18463 0.47013 0.14591 0.50672 0.23562 0.50886 0.23367 0.48814 0.17608 0.50730 0.23978 0.51201 0.24603 0.51581 0.25987 0.51031 0.25318 0.51462 0.24017 0.51088 0.25584 0.51381 0.23371 0.51514 0.24781 0.51539 0.25219 0.51552 0.25316 0.50773 0.23676 0.50824 0.26323 0.50682 0.27724 0.50881 0.25571 0.50853 0.24053 0.50735 0.28020 0.51535 0.24962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.268487 -0.253034 -0.301984 -0.266200 -0.209753 -0.230392 -0.318636 -0.366631 -0.356682 -0.293678 0.246614 -0.526008 0.285439 0.248953 0.450394 -0.443877 -0.261433 -0.261420 0.339720 -0.359388 -0.422862 -0.225229 -0.210827 -0.657377 -0.664743 -0.248778 0.320081 0.383954 0.257667 0.257469 0.335780 0.252923 0.241959 0.224313 0.236507 0.245217 0.233280 0.252481 0.237048 0.232419 0.231313 0.255511 0.228534 0.215935 0.235484 0.250937 0.212458 0.235031 0.00000 -2.29706891e+00 3.51614510e-01 -1.64159432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8386 0.8937 -4.1725 7.2317 -159.3547 -142.5843 -149.3478 5.5071 -22.0212 4.9870 -8.9258 7.8447 1.0811 5.5071 -22.0212 4.9870 -103.5979 -83.1737 -90.1019 -57.3881 -39.5931 -88.7491 -47.6891 -39.5189 4.5344 -13.5371 -9014.7507 -2939.6029 -2366.2616 -88.8561 -643.9411 35.0722 -446.3956 -370.8968 -595.4526 -1843.9441 -1701.0981 -805.0149 -256.4938 -52.8686 -97.6261 0 -1295.5263734 7.277E-9 2.184E-5 -6.6361079,5.8323322,0.8037757,4.0944064,-16.3722553,3.7076874 C01 [X(C17H22N2O7)] -2.2970689 0.3516145 -1.6415943 @ -0.000016813 0.000017972 0.000016395 0.000003865 0.000024828 0.000001119 0.000035838 0.000000483 0.000060907 -0.000009951 0.000001687 -0.000043257 -0.000004224 -0.000001459 0.000016627 -0.000006209 0.000033200 -0.000016699 0.000052740 -0.000022005 0.000014088 -0.000082085 0.000032013 -0.000033062 -0.000004160 0.000010314 0.000011713 0.000040764 -0.000004476 -0.000035364 0.000006107 -0.000006211 0.000062787 0.000056381 -0.000006501 -0.000007668 0.000002300 -0.000000177 -0.000021753 -0.000021726 -0.000075696 0.000024834 0.000015666 0.000012631 -0.000056398 -0.000026698 0.000009576 -0.000039791 -0.000001836 -0.000000666 -0.000001660 -0.000015161 -0.000013479 0.000014226 -0.000047227 0.000024419 -0.000057039 -0.000013805 0.000007729 0.000009921 0.000004710 -0.000002220 0.000006350 -0.000003526 -0.000005869 0.000022534 -0.000003011 -0.000000759 -0.000008335 0.000019815 -0.000019545 -0.000000120 0.000060022 -0.000011459 -0.000026963 -0.000000371 -0.000009854 -0.000013367 -0.000004505 0.000004099 -0.000000640 0.000037700 -0.000019809 0.000049840 -0.000034009 -0.000014968 0.000014277 -0.000007863 0.000013874 0.000006191 0.000005545 -0.000009552 0.000015960 -0.000001145 -0.000003583 0.000007084 -0.000000242 -0.000011640 0.000021355 0.000002320 0.000001623 0.000004377 0.000000871 0.000011559 0.000004802 0.000008211 0.000005788 -0.000008901 0.000000947 -0.000003933 0.000005126 -0.000000146 0.000000135 0.000005972 0.000003186 0.000008836 -0.000004593 -0.000003950 -0.000003308 0.000001203 0.000002260 0.000000345 -0.000007071 0.000000689 0.000004146 -0.000000627 -0.000008214 0.000002686 -0.000003133 0.000000851 0.000008626 -0.000004065 -0.000025712 0.000004811 -0.000006330 -0.000002532 0.000003605 0.000002406 -0.000013578 0.000008061 0.000001191 -0.000002093 -0.000005877 -0.000004447 344.1910999999998 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000224694 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H22N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1910999999998 0 1 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3536.inp" -scrdir="/scratch/" chk=000224694-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000047 0.099332 0.024995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2438.4275901920 304 712 304 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1910999999998 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526148 0.000000 6.550528 4.577650 0.000000 4.929852 4.254039 5.493197 0.000000 2.338816 4.691277 7.858724 4.312678 0.000000 3.318652 2.334749 6.871257 4.876503 3.742006 0.000000 4.454835 3.689078 2.367313 4.655191 5.924069 5.684397 0.000000 2.933340 2.679771 4.542514 2.340857 3.398812 3.698923 2.961750 0.000000 5.724745 4.286740 2.273422 3.447213 6.430869 6.211913 2.339890 3.094751 0.000000 2.395984 2.427287 5.704835 2.845689 2.491105 2.457174 4.170312 1.459155 4.438629 0.000000 4.232796 3.633840 4.504320 1.267327 4.192234 4.694937 3.412873 1.383753 2.528291 2.471734 0.000000 5.165504 4.510242 3.668920 2.463589 5.453534 6.004954 2.871608 2.460522 1.470571 3.837753 1.546191 0.000000 1.392746 3.538407 6.766607 3.941163 1.245636 2.970987 4.848092 2.467982 5.543438 1.545534 3.546729 4.766901 0.000000 2.842055 1.381866 5.715449 3.947813 3.531828 1.251785 4.487482 2.529808 4.979453 1.540179 3.572173 4.798441 2.508183 0.000000 6.924368 4.466731 2.488660 7.060697 8.632083 6.718473 3.675290 5.685282 4.467861 6.416698 6.104536 5.737274 7.410449 5.828798 0.000000 6.793346 4.882421 1.489052 6.690347 8.448186 7.191908 2.804623 5.349881 3.645701 6.364375 5.623257 4.926254 7.275884 6.134502 1.518008 0.000000 1.498558 4.951033 7.787884 6.202471 2.795714 4.461685 5.561834 4.317796 7.016313 3.802165 5.539315 6.375573 2.462512 4.237044 8.094385 7.909403 0.000000 4.561091 1.501728 5.126290 5.644025 5.892136 2.781108 4.649833 4.175774 5.380723 3.820285 5.083357 5.851327 4.765408 2.450469 4.250416 5.099053 5.827871 0.000000 5.385402 3.929699 1.403615 4.401546 6.577566 6.072290 1.264757 3.283896 1.372043 4.565342 3.288013 2.478084 5.535942 4.847607 3.385899 2.456936 6.616604 4.839003 0.000000 7.608033 4.641950 2.931916 7.048907 9.075667 6.825911 4.536012 6.054212 4.684440 6.694160 6.288741 6.015246 7.886767 6.007571 1.418034 2.555736 8.899123 4.288495 3.939886 0.000000 6.828993 4.629542 3.724471 7.864859 8.765250 6.668149 4.273546 6.192907 5.556002 6.719687 6.870742 6.675866 7.520093 5.943059 1.416387 2.538579 7.849255 4.112214 4.359536 2.444681 0.000000 8.153641 4.967934 4.312650 7.840338 9.618443 6.890719 5.683376 6.853254 5.893444 7.241022 7.190455 7.140005 8.432580 6.293887 2.455733 3.851618 9.429707 4.203539 5.199042 1.412481 2.822921 0.000000 7.444009 4.969342 4.890465 8.592227 9.338680 6.747978 5.483859 6.987422 6.614783 7.277187 7.715140 7.713423 8.103184 6.245571 2.457427 3.842340 8.457472 4.037069 5.530690 2.825873 1.414169 2.446053 0.000000 2.486776 5.435019 8.861966 7.154900 3.367711 4.380650 6.765682 5.372769 8.203668 4.520354 6.631737 7.631288 3.220075 4.581493 8.850092 8.888830 1.530381 6.028874 7.779374 9.578910 8.443401 9.907933 8.826719 0.000000 4.388572 2.490901 5.801767 6.721254 6.120483 3.264595 5.004576 4.884199 6.287870 4.475591 6.017479 6.719491 4.987521 3.158501 4.586872 5.439504 5.372341 1.530264 5.501273 4.972935 3.984678 4.834198 3.823330 5.398966 0.000000 8.085277 5.131940 5.130197 8.583345 9.751455 6.859720 6.093895 7.291752 6.762548 7.525081 7.862150 7.921694 8.542510 6.416608 2.841529 4.358217 9.231587 4.084839 5.885863 2.451779 2.450060 1.415581 1.413827 9.559234 4.286211 0.000000 3.320254 3.132188 6.291542 2.338893 2.604408 2.782160 4.981963 2.076721 4.776733 1.105534 2.501335 4.033683 2.146265 2.156797 7.150960 7.110930 4.594918 4.448900 5.177433 7.256586 7.566357 7.765689 8.068494 5.201991 5.294874 8.164433 0.000000 2.834538 2.639971 3.949157 3.244385 3.938682 4.058051 2.060571 1.031803 2.893886 2.162410 2.089838 2.572144 2.872650 2.855156 5.004576 4.578292 4.160558 4.024126 2.672853 5.577520 5.439602 6.454009 6.345933 5.309935 4.522620 6.807571 3.013656 0.000000 4.915523 4.922228 3.946058 3.209252 5.357115 6.366336 2.645403 2.682274 2.101569 4.098126 2.180150 1.105200 4.703465 5.160205 5.997086 5.021183 5.949580 6.280361 2.648276 6.506506 6.817127 7.684824 7.957822 7.324029 6.930560 8.347147 4.461183 2.534078 0.000000 6.088941 5.427209 4.341510 2.544221 6.061059 6.796042 3.901189 3.352231 2.101698 4.605529 2.143778 1.100549 5.535973 5.638118 6.558856 5.712064 7.262023 6.756763 3.343018 6.700562 7.599429 7.833767 8.623423 8.517268 7.722251 8.730730 4.575798 3.626840 1.796788 0.000000 6.616156 4.790331 2.379422 3.778603 7.210916 6.733824 3.225386 3.881179 1.019983 5.117570 3.136540 2.170916 6.348617 5.546809 4.585341 3.861839 7.954503 5.749494 2.063190 4.526456 5.822206 5.721323 6.799379 9.088883 6.798015 6.759591 5.316469 3.803070 2.963466 2.376102 0.000000 6.199587 4.837614 2.120345 6.751120 8.006470 7.046064 2.341744 5.126831 3.856713 6.137815 5.581067 4.915595 6.840786 5.989481 2.179616 1.103864 7.181540 5.151357 2.511040 3.453100 2.668866 4.624417 4.075303 8.204050 5.243571 4.876312 6.994722 4.223326 4.786283 5.804310 4.324727 0.000000 7.832436 5.969624 2.050590 7.517154 9.470390 8.287167 3.675036 6.325661 4.262734 7.408389 6.472955 5.595834 8.318077 7.224298 2.178064 1.104271 8.906078 6.143084 3.216840 2.996328 3.147943 4.276641 4.383154 9.922995 6.468564 4.841529 8.122479 5.563312 5.659485 6.260333 4.327189 1.805102 0.000000 2.055950 5.222269 7.551215 6.729179 3.780601 5.128528 5.279874 4.659140 7.016828 4.422112 5.898038 6.504032 3.281609 4.775757 7.777628 7.517437 1.101429 6.016437 6.443149 8.724927 7.447485 9.309424 8.134853 2.200160 5.394546 9.045348 5.335775 4.259660 5.956434 7.447752 7.991060 6.683770 8.460073 0.000000 2.122857 5.633428 8.249482 6.114816 2.479462 5.085726 5.972125 4.505354 7.221542 4.060518 5.553085 6.379861 2.585700 4.817165 8.830633 8.513021 1.104257 6.663599 6.983504 9.614942 8.705013 10.229254 9.390487 2.191938 6.358615 10.131978 4.681340 4.482773 5.886591 7.156229 8.167841 7.789714 9.479558 1.810291 0.000000 5.353341 2.056227 4.446414 5.848119 6.721865 3.790953 4.465612 4.519384 5.037709 4.471190 5.237768 5.766701 5.562155 3.283688 3.360658 4.364189 6.660345 1.100552 4.437577 3.227296 3.377338 3.122719 3.290463 6.994656 2.196888 3.163551 5.064193 4.277691 6.261943 6.635531 5.270349 4.606483 5.343834 6.748597 7.473065 0.000000 5.059230 2.123839 6.007446 5.855716 6.053719 2.513775 5.617844 4.705274 6.083457 4.087419 5.520287 6.462028 5.054924 2.602623 5.166375 6.083313 6.301946 1.104404 5.719353 4.979827 5.059394 4.686367 4.783950 6.312263 2.192288 4.590214 4.494528 4.762709 6.990040 7.280036 6.364251 6.212471 7.102450 6.641228 7.100904 1.813371 0.000000 7.938065 4.955434 2.629816 6.672648 9.200054 7.156081 4.595299 6.011051 4.209356 6.770905 6.000324 5.599294 8.064055 6.258561 2.175081 2.758440 9.290875 4.842448 3.730746 1.095355 3.435009 2.181227 3.921205 10.063521 5.735141 3.446011 7.212632 5.635563 6.196180 6.138346 3.840791 3.789796 3.047909 9.172772 9.911604 3.810187 5.457845 0.000000 6.562218 4.935218 4.041652 8.134599 8.650317 6.885824 4.130719 6.259676 5.798615 6.816964 7.046100 6.804447 7.417376 6.148271 2.179171 2.738599 7.424317 4.561618 4.489547 3.439400 1.096866 3.919726 2.178287 8.058553 4.142246 3.442257 7.758296 5.394440 6.768400 7.782814 6.214403 2.426319 3.316452 6.890950 8.286822 4.033635 5.584169 4.341235 0.000000 8.855486 5.494864 4.969527 8.095315 10.139732 7.272938 6.480786 7.385163 6.361696 7.712697 7.594038 7.595633 8.999000 6.746924 3.446403 4.729480 10.185808 4.714959 5.864767 2.175950 3.918641 1.095729 3.439749 10.622328 5.527345 2.180433 8.106294 7.111599 8.256208 8.184651 6.043295 5.585304 5.081691 10.149599 10.957198 3.657993 4.981475 2.510524 5.015431 0.000000 7.661889 5.495034 5.841780 9.351495 9.661062 7.029103 6.165101 7.602745 7.514943 7.770481 8.457413 8.531685 8.441331 6.664466 3.447430 4.714384 8.531923 4.447358 6.378955 3.921603 2.177608 3.440867 1.095740 8.762796 3.870890 2.180186 8.613552 6.933886 8.701077 9.488988 7.777025 4.762878 5.239218 8.157855 9.526620 3.909383 5.142552 5.016926 2.504362 4.347856 0.000000 2.792160 5.508899 9.249018 6.909480 2.900434 4.054268 7.229333 5.408931 8.403807 4.341954 6.576949 7.739618 3.036129 4.440447 9.319563 9.407222 2.182172 6.143628 8.134436 9.915252 9.000913 10.196473 9.322224 1.102620 5.710120 9.920006 4.816164 5.552253 7.542069 8.548288 9.237133 8.813004 10.469673 3.112649 2.518510 7.165250 6.253429 10.338389 8.727441 10.821472 9.312837 0.000000 2.719146 5.045398 8.615686 7.426723 4.040533 4.047569 6.659049 5.510561 8.209099 4.642883 6.844147 7.824005 3.614532 4.345730 8.309622 8.504700 2.183177 5.389894 7.660146 9.028351 7.774942 9.242197 8.033988 1.103468 4.573007 8.777955 5.412428 5.353488 7.586304 8.774898 9.058643 7.846391 9.547037 2.552996 3.108280 6.366001 5.673811 9.604992 7.406262 9.967717 7.887872 1.793205 0.000000 3.442014 6.503685 9.750089 8.123489 4.179789 5.465087 7.585904 6.350466 9.123971 5.570668 7.586345 8.517462 4.198016 5.685056 9.720218 9.712881 2.168096 7.054302 8.662165 10.523590 9.242518 10.860495 9.635640 1.105879 6.308838 10.447082 6.232129 6.239361 8.116859 9.392188 10.040128 8.956209 10.715396 2.542816 2.555102 8.006805 7.353993 11.037380 8.767335 11.610723 9.494218 1.789540 1.791105 0.000000 4.190504 2.717448 5.238052 6.759726 6.192738 3.919234 4.299197 4.718926 5.896227 4.583998 5.884038 6.381001 5.001576 3.533801 4.036060 4.725002 5.110727 2.178638 4.937729 4.716608 3.339151 4.809482 3.481486 5.356593 1.103107 4.257485 5.535035 4.143062 6.454105 7.435657 6.488241 4.372657 5.740278 4.926812 6.104831 2.543121 3.105235 5.514613 3.271876 5.661907 3.531646 5.849050 4.578681 6.202564 0.000000 3.882974 2.801063 6.621498 6.805325 5.528966 2.755534 5.516005 4.945627 6.834504 4.266725 6.177467 7.050491 4.500123 2.963726 5.616157 6.346842 4.709488 2.182721 6.135920 6.031577 5.015943 5.912261 4.884676 4.503682 1.102559 5.363327 5.069395 4.689289 7.202779 8.049312 7.420442 6.048633 7.401525 4.849612 5.716804 3.110483 2.516057 6.742400 5.051472 6.559356 4.825848 4.761318 3.628633 5.403829 1.798723 0.000000 5.450285 3.442876 6.379569 7.695753 7.165516 4.095976 5.863861 5.943787 7.118099 5.534165 7.022740 7.674811 6.060887 4.148901 4.779551 5.852691 6.344167 2.163945 6.280809 5.058860 3.981307 4.636193 3.440501 6.231926 1.105573 3.828750 6.296809 5.572818 7.920803 8.661512 7.543185 5.740496 6.800755 6.321502 7.363993 2.532107 2.555495 5.931295 4.225827 5.288612 3.286199 6.546922 5.309605 7.075990 1.788948 1.791480 0.000000 8.744909 5.758300 6.196632 9.339610 10.364640 7.223378 7.112356 8.097792 7.746335 8.183082 8.697225 8.866124 9.182951 6.951378 3.937209 5.453686 9.859594 4.528557 6.921960 3.444585 3.443894 2.182349 2.181181 10.040621 4.658200 1.095688 8.776425 7.675578 9.328690 9.663319 7.715841 5.952654 5.912021 9.717325 10.796777 3.722273 4.823109 4.351919 4.348060 2.513381 2.514309 10.357100 9.194198 10.917931 4.815072 5.662318 3.981781 0.000000 C17H22N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1910999999998 AuxInfo=1/0/N:24,25,17,18,26,22,23,20,21,12,16,15,11,10,13,14,19,9,8,4,5,6,7,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(15,16)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:48OOOO1O1O1O1NNCC3CC3C3C3CCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s4s8;s9s11;s1s5s10;s2s6s10;;s3s15;s1;s2;s3s7s9;s15;s15;s20;s21;s17;s18;s22s23;s10;s8;s12;s12;s9;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2610193 0.1336198 0.1075365 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17003 LenP2D= 51416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.08D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1294.93076329443 -1294.48948632218 0.441276972258 -1295.27229319375 -0.782806871573 -1295.22444406228 0.047849131472 -1295.44784559030 -0.223401528028 -1295.52056547249 -0.072719882182 -1295.52578921615 -0.005223743663 -1295.52629250181 -0.000503285664 -1295.52636455305 -0.000072051238 -1295.52637287706 -0.000008324006 -1295.52629629591 0.000076581145 -1295.52629876358 -0.000002467672 -1295.52629708027 0.000001683319 -1295.52629967766 -0.000002597390 -1295.52629985352 -0.000000175860 -1295.52629985789 -0.000000004371 -1295.52629985818 -0.000000000290 -1295.52629985831 -0.000000000132 -1295.52629985830 0.000000000009 -1295.52629986 19 1.289542293083e+03 -7.906919287741e+03 2.883423104608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.46D+02 6.90D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.71D+02 3.12D+00. 144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 4.14D-01 5.57D-02. 144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.92D-04 8.07D-04. 102 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.50D-08 1.44D-05. 11 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 3.34D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.17D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 692 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.473 -12.905 232.066 -7.941 -12.874 188.161 341.697 -15.145 411.811 -7.606 -45.198 376.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8112.900S Sat Dec 2 02:45:36 2017 -18.81552 -18.81158 -18.81035 -18.76883 -18.76419 -18.76301 -18.74012 -14.05097 -14.03032 -10.06213 -10.03722 -10.03434 -10.00580 -9.97067 -9.96850 -9.96011 -9.95853 -9.95576 -9.93234 -9.92239 -9.92209 -9.92170 -9.92140 -9.91953 -9.89424 -9.89189 -1.02245 -1.01705 -1.00989 -0.95346 -0.94239 -0.93855 -0.93479 -0.87256 -0.85375 -0.79350 -0.72921 -0.71910 -0.70267 -0.69220 -0.68909 -0.67099 -0.63645 -0.60175 -0.58726 -0.57007 -0.56101 -0.54474 -0.53927 -0.51875 -0.51380 -0.50693 -0.48792 -0.47681 -0.46867 -0.45885 -0.44605 -0.43248 -0.42859 -0.42178 -0.41929 -0.41588 -0.41287 -0.40534 -0.40380 -0.39862 -0.39284 -0.38969 -0.38645 -0.38261 -0.37502 -0.37301 -0.35642 -0.35215 -0.34915 -0.34407 -0.34032 -0.33693 -0.33274 -0.32622 -0.32573 -0.32237 -0.32071 -0.30737 -0.29917 -0.29543 -0.26603 -0.26282 -0.25885 -0.25496 -0.24968 -0.24674 -0.24144 -0.23919 -0.23735 -0.21060 -0.20506 -0.06167 -0.05769 -0.05364 -0.04768 -0.03488 -0.02290 0.03633 0.04160 0.05296 0.05711 0.07654 0.08162 0.08669 0.08832 0.09078 0.09737 0.10059 0.10640 0.11601 0.11976 0.12695 0.12866 0.13423 0.13550 0.14002 0.14454 0.14531 0.14804 0.15045 0.15820 0.16130 0.16434 0.16480 0.17068 0.17288 0.17609 0.17994 0.18447 0.18941 0.19391 0.19584 0.19798 0.20930 0.21640 0.22082 0.22917 0.23962 0.24327 0.25000 0.25139 0.25425 0.25831 0.26179 0.26214 0.26830 0.27337 0.27883 0.28549 0.28932 0.29213 0.29730 0.30243 0.30968 0.31668 0.32185 0.32591 0.32894 0.33477 0.34640 0.34957 0.35308 0.35763 0.36403 0.37000 0.37593 0.38065 0.38706 0.38959 0.39744 0.40870 0.41787 0.42110 0.42831 0.43526 0.44212 0.44294 0.44908 0.45828 0.46636 0.46960 0.47638 0.48449 0.49049 0.49181 0.49746 0.50937 0.51591 0.52250 0.52530 0.54433 0.55282 0.56891 0.57840 0.59644 0.59962 0.60949 0.61569 0.62311 0.63948 0.65057 0.66763 0.67607 0.68678 0.69835 0.70513 0.72698 0.74363 0.75627 0.76624 0.77788 0.78192 0.79102 0.80332 0.80938 0.82514 0.83041 0.85200 0.85539 0.85625 0.87079 0.87829 0.88080 0.89219 0.89904 0.90307 0.90872 0.92736 0.93550 0.94421 0.95092 0.96309 0.97005 0.97571 0.98571 1.00059 1.00473 1.02523 1.03061 1.03644 1.06586 1.07884 1.07993 1.09572 1.11099 1.11196 1.11374 1.13205 1.13828 1.14828 1.15238 1.16938 1.17878 1.19662 1.22322 1.23550 1.25768 1.27205 1.28511 1.32139 1.35147 1.38304 1.45747 1.48461 1.53412 1.64730 1.65970 1.67326 1.70809 1.71615 1.75789 1.76376 22.28613 22.33471 22.36486 22.42573 22.48347 22.49097 22.50493 22.50994 22.54020 22.57876 22.57999 22.61074 22.61771 22.62888 22.63594 22.66194 22.75954 31.45642 31.49485 41.49163 41.49616 41.51109 41.53261 41.53507 41.55124 41.55999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.268568 -0.252996 -0.301908 -0.266085 -0.209832 -0.230409 -0.318627 -0.366541 -0.356765 -0.293776 0.246254 -0.525881 0.285716 0.249031 0.450502 -0.443840 -0.261396 -0.261630 0.339704 -0.359342 -0.422963 -0.225197 -0.210840 -0.657365 -0.664688 -0.248815 0.320125 0.383966 0.257661 0.257438 0.335770 0.252901 0.241939 0.224301 0.236480 0.245294 0.233283 0.252496 0.237027 0.232408 0.231328 0.255497 0.228515 0.215932 0.235477 0.250936 0.212452 0.235027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O N N C C C C C C C C C C C C C C C C C -0.268568 -0.252996 -0.301908 -0.266085 -0.209832 -0.230409 -0.318627 0.017425 -0.020995 0.026350 0.246254 -0.010782 0.285716 0.249031 0.450502 0.051000 0.199386 0.216947 0.339704 -0.106846 -0.185936 0.007212 0.020488 0.042579 0.034177 -0.013787 0.00000 2.35607735e+00 -5.52968267e-01 1.49608405e+00 2.18473022e+02 -1.29046462e+01 2.32066058e+02 -7.94059696e+00 -1.28743359e+01 1.88160629e+02 -16.3806 -8.0984 -4.8565 0.0007 0.0010 0.0010 5.1211 11.9327 18.8061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.6686 11.8089 18.6512 26.3334 28.5187 32.2236 42.5246 50.0844 56.0388 61.3133 76.3622 84.0897 92.6246 113.5833 120.5602 147.6727 160.9723 179.6791 190.2840 199.3702 219.3931 220.5766 249.6293 275.5083 296.3955 305.5921 309.2911 318.1503 374.2331 391.9788 401.5732 409.2725 428.4480 450.3130 476.6059 518.7217 544.4265 546.6345 587.0202 611.7058 616.6470 631.7143 648.4138 695.4735 702.8988 706.4721 731.8741 738.8079 747.2878 757.5578 777.4997 803.0915 804.0690 817.5235 818.8744 840.1861 857.4204 887.8559 914.9950 917.7175 938.3797 955.9185 980.0885 988.0458 989.7289 997.9620 1010.2854 1012.1279 1016.4254 1026.6573 1086.3203 1095.8071 1097.8058 1102.5273 1118.9444 1156.5156 1158.1857 1168.4968 1173.2639 1186.7585 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